3-Nitrophthalonitrile

1.Introduction of 3-Nitrophthalonitrile

The 3-Nitrophthalonitrile, with the CAS NO 51762-67-5, is a kind of light yellow powder. It has synonyms of 3-nitrobenzene-1,2-dicarbonitrile;2,3-Dicyanonitrobenzene;3-Nitro-1,2-benzenedicarbonitrile;1,2-Benzenedicarbonitrile, 3-nitro-;3-Nitro-1,2-dicyanobenzene;1,2-Dicyano-3-nitrobenzene and 3-Nitrophthalonitrile (IM OCS). And 3-Nitrophthalonitrile should be stored in a cool, dry place, in a tightly closed container.

2.Properties of 3-Nitrophthalonitrile

(1) H bond acceptors: 5  (2) H bond donors: 0  (3) Freely Rotating Bonds: 1 Polar Surface Area: 93.4 Å2
(4) Index of Refraction: 1.602  (5) Molar Refractivity: 41.92 cm3 (6) Molar Volume: 122.1 cm3
(7) Surface Tension: 73.6 dyne/cm  (8) Density: 1.41 g/cm3  (9) Flash Point: 187.3 °C
(10) Enthalpy of Vaporization: 63.5 kJ/mol  (11) Boiling Point: 386.1 °C at 760 mmHg (12) Vapour Pressure: 3.63E-06 mmHg at 25°C
(13) Melting Point: 162-165 °C(lit.)

3.Structure descriptors of 3-Nitrophthalonitrile

IUPAC Name: 3-nitrobenzene-1,2-dicarbonitrile

InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H

InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N

Canonical SMILES : C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C#N
 

4.Safety information of 3-Nitrophthalonitrile

Hazard Codes: Xn
Risk Statements: 36/37/38-20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-45-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: CZ1953200

5.Toxity information of 3-Nitrophthalonitrile

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1414mg/kg (1414mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION	National Technical Information Service. Vol. OTS0556384,